Molecule card · MolClass #22955

4617

4617: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 22955
InChIKey: MOWNWNJDPZIOOR-IDOMGHHASA-N
Canonical SMILES: CC(=O)N5C(=O)C(C)C4C5(CCN4(C(=O)C1CCCN1S(=O)(=O)c3cccc2c3(cccc2N(C)C)))
Standard InChI: InChI=1S/C26H32N4O5S/c1-16-24-21(30(17(2)31)25(16)32)13-15-28(24)26(33)22-11-7-14-29(22)36(34,35)23-12-6-8-18-19(23)9-5-10-20(18)27(3)4/h5-6,8-10,12,16,21-22,24H,7,11,13-15H2,1-4H3/t16-,21-,22-,24+/m0/s1
Stored Murcko scaffold: [N]1[CH]CC2N([CH]C3N(Sc4cccc5ccccc45)CCC3)CCC12

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 512.623 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.155; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4617